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8ES : Summary
Code
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8ES
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One-letter code
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X
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Molecule name
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N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide
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Systematic names
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Formula
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C36 H29 N7 O2 S
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Formal charge
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0
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Molecular weight
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623.726 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N4(C(c3c(ccc(N(C(=O)c1cccs1)Cc2ccccc2)c3)N=C4CC)=O)Cc7ccc(c6ccccc6c5nnnn5)cc7 |
SMILES
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CACTVS |
3.385 |
CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7sccc7 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7cccs7 |
Canonical SMILES
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CACTVS |
3.385 |
CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7sccc7 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7cccs7 |
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IUPAC InChI | InChI=1S/C36H29N7O2S/c1-2-33-37-31-19-18-27(42(22-24-9-4-3-5-10-24)36(45)32-13-8-20-46-32)21-30(31)35(44)43(33)23-25-14-16-26(17-15-25)28-11-6-7-12-29(28)34-38-40-41-39-34/h3-21H,2,22-23H2,1H3,(H,38,39,40,41) |
IUPAC InChI key | KDPHUUTUDFDLBT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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75 (46 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2017-02-01
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Last modified at
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2017-03-31
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Status
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Released
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Obsoleted
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Not Assigned
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